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用演化算法研究二电子原子(离子)的外场特性
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作者 徐静雯 毛有东 +3 位作者 赵力武 刘莲君 李骏武 李元香 《武汉大学学报(自然科学版)》 CSCD 2000年第1期24-28,共5页
将求磁场中原子的基态能问题转化成了一个函数优化问题,同时考虑到演化算法在非线性函数优化方面的优越性,将它们结合起来进行了有益的尝试.结果表明演化算法与其他的优化算法相比,能更加有效地用于基态能量的计算,并能在物理学的... 将求磁场中原子的基态能问题转化成了一个函数优化问题,同时考虑到演化算法在非线性函数优化方面的优越性,将它们结合起来进行了有益的尝试.结果表明演化算法与其他的优化算法相比,能更加有效地用于基态能量的计算,并能在物理学的其他领域得到成功的应用. 展开更多
关键词 演化算法 二电子原子 基态能 函数优化
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二电子原子体系基态能量二级微扰的计算
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作者 陈昌远 《原子与分子物理学报》 CAS CSCD 北大核心 1992年第2期2334-2336,共3页
本文应用微扰理论计算出二电子原子体系He,Li^+,Be^(++)等基态能量的二级微扰为-1.740eV。这一结果表明,二电子原子体系基态能量的二级微扰是与核电荷数无关的。计入二级微扰的计算值后,理论值与实验值的符合程度虽有较大的提高,但仍未... 本文应用微扰理论计算出二电子原子体系He,Li^+,Be^(++)等基态能量的二级微扰为-1.740eV。这一结果表明,二电子原子体系基态能量的二级微扰是与核电荷数无关的。计入二级微扰的计算值后,理论值与实验值的符合程度虽有较大的提高,但仍未达到令人满意的程度。 展开更多
关键词 二电子原子 基态 能量 微扰
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1D电子态氧原子与二氟甲烷反应势能面和产物分支比的RRKM计算
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作者 田志美 宋崇富 +1 位作者 柴兰兰 盛良全 《阜阳师范学院学报(自然科学版)》 2011年第4期46-52,共7页
用MP2/6-311G(d,p)方法优化了1D电子态氧原子与二氟甲烷反应势能面上的稳定点,用CCSD(T)/6-311+G(3df,2p)方法对优化得到的结构进行能量精算。研究表明,标题反应的反应机理是插入机理,形成中间体CHF2OH和CH2FOF。用RRKM(Rice-Ramsperger... 用MP2/6-311G(d,p)方法优化了1D电子态氧原子与二氟甲烷反应势能面上的稳定点,用CCSD(T)/6-311+G(3df,2p)方法对优化得到的结构进行能量精算。研究表明,标题反应的反应机理是插入机理,形成中间体CHF2OH和CH2FOF。用RRKM(Rice-Ramsperger-Kassel-Marcus)理论研究了不同碰撞能时经过中间体CHF2OH的产物分支比。CHF2OH的主要分解通道是HF消去和C—O键断裂通道,其主要分解产物是氢氟碳氧和氟化氢,碳氟氧氢和氟化氢以及碳氢氟二和羟基。由于CHF2OH比CH2FOF稳定,标题基态反应的主要产物是CHF2OH的主要产物。标题反应也可在激发态势能面上发生抽取反应,此反应对碳氢氟二和羟基产物通道有一定贡献。 展开更多
关键词 1D电子态氧原子氟甲烷 分支比 RRKM 势能面 微正则速率常数
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二电子系统极化率和色散系数的计算(英文)
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作者 严宗朝 朱炯明 周昺路 《上海师范大学学报(自然科学版)》 2001年第4期44-52,共9页
回顾了用全关联 Hylleraas坐标中的变量波函数来计算二电子原子系统的极化率和色散系数的方法 .得出了氦原子和类氦离子的各种量子态的二极 ,四极和八极极化率及色散系数 C6,C8和 C10 的数值计算结果 .并且讨论了未来的研究方向 .
关键词 极化率 色散系数 二电子原子系统 类氦离子 量子态 变量波函数 数值计算
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能量过滤透射电子显微学的发展与现状 被引量:5
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作者 陈鑫峰 王泽朝 钟虓 《电子显微学报》 CAS CSCD 北大核心 2018年第5期540-548,共9页
在原子尺度上探测材料的结构、成分、键合和自旋等信息,对于预测和调控材料性能意义重大。能量过滤透射电子显微术可实现化学键面分布测量获得材料界面处的物相分布和化学键合信息,并结合断层成像实现三维尺度解析材料界面元素分布。但... 在原子尺度上探测材料的结构、成分、键合和自旋等信息,对于预测和调控材料性能意义重大。能量过滤透射电子显微术可实现化学键面分布测量获得材料界面处的物相分布和化学键合信息,并结合断层成像实现三维尺度解析材料界面元素分布。但较之于扫描透射电子显微术模式下电子能量损失谱技术,能量过滤透射电子显微术的空间分辨率和能量分辨率较差。基于能量过滤透射电子显微术的空间分辨电子能量损失谱技术,结合色差校正技术可获得原子面分辨电子能量损失谱与原子面分辨电子磁圆二色谱,克服了传统能量过滤透射电子显微术空间分辨率和能量分辨率较低的瓶颈。由于其实现了自旋构型原子尺度成像,在当今材料科学基础研究中具有重大的科学意义,对于在原子尺度理解自旋、晶格、电荷和轨道等多个自由度的结构参量与材料磁性能之间的相互关联有重要意义,在设计制造高密度、低功耗、快速的存储器件,推进信息与通讯技术方面有广阔的应用前景。 展开更多
关键词 能量过滤透射电子显微术 空间分辨电子能量损失谱 原子面分辨电子磁圆色谱 化学键面分布测量 电子断层成像
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Preparation of Genuinely Entangled Six-Atom State via Cavity Quantum Electrodynamics
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作者 章文 刘益民 +1 位作者 尹晓峰 张战军 《Communications in Theoretical Physics》 SCIE CAS CSCD 2011年第6期989-992,共4页
A cavity quantum electrodynamics scheme for preparing a genuinely entangled state [A. Borras, et al., J. Phys. A 40 (2007) 13407] on six two-level atoms is proposed. In the scheme, the atom-cavity detuning is much b... A cavity quantum electrodynamics scheme for preparing a genuinely entangled state [A. Borras, et al., J. Phys. A 40 (2007) 13407] on six two-level atoms is proposed. In the scheme, the atom-cavity detuning is much bigger than the atom-cavity coupling strength and the necessary preparation time is much shorter than the Rydberg-atom lifespan. Hence the scheme has two distinct features, i.e., insensitive to the cavity decay and the atom radiation. 展开更多
关键词 cavity QED state preparation genuinely entangled six-atom state
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Engineering of multiferroic BiFeO grain boundaries with head-to-head polarization configurations 被引量:1
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作者 Mingqiang Li Shuzhen Yang +9 位作者 Ruochen Shi Linglong Li Ruixue Zhu Xiaomei Li Yang Cheng Xiumei Ma Jingmin Zhang Kaihui Liu Pu Yu Peng Gao 《Science Bulletin》 SCIE EI CSCD 2021年第8期771-776,M0003,共7页
Confined low dimensional charges with high density such as two-dimensional electron gas(2 DEG)at interfaces and charged domain walls in ferroelectrics show great potential to serve as functional elements in future nan... Confined low dimensional charges with high density such as two-dimensional electron gas(2 DEG)at interfaces and charged domain walls in ferroelectrics show great potential to serve as functional elements in future nanoelectronics.However,stabilization and control of low dimensional charges is challenging,as they are usually subject to enormous depolarization fields.Here,we demonstrate a method to fabricate tunable charged interfaces with~77°,86°and 94°head-to-head polarization configurations in multiferroic Bi Fe O_(3) thin films by grain boundary engineering.The adjacent grains are cohesively bonded and the boundary is about 1 nm in width and devoid of any amorphous region.Remarkably,the polarization remains almost unchanged near the grain boundaries,indicating the polarization charges are well compensated,i.e.,there should be two-dimensional charge gas confined at grain boundaries.Adjusting the tilt angle of the grain boundaries enables tuning the angle of polarization configurations from 71°to 109°,which in turn allows the control of charge density at the grain boundaries.This general and feasible method opens new doors for the application of charged interfaces in next generation nanoelectronics. 展开更多
关键词 HEAD-TO-HEAD Grain boundaries Atomic structure BiFeO_(3)
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Lead-free perovskites: growth, properties, and applications 被引量:3
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作者 Fan Yang Aocheng Wang +4 位作者 Shuai Yue Wenna Du Shaoli Wang Xiaotao Zhang Xinfeng Liu 《Science China Materials》 SCIE EI CAS CSCD 2021年第12期2889-2914,共26页
Lead halide perovskites have attracted extensive attention in recent years because of their excellent photoelectronic properties, such as high absorption coefficients,carrier mobilities, defect tolerances, and photolu... Lead halide perovskites have attracted extensive attention in recent years because of their excellent photoelectronic properties, such as high absorption coefficients,carrier mobilities, defect tolerances, and photoluminescence efficiencies. However, a key issue hindering their commercial application is the toxicity of lead. Replacing lead with other nontoxic elements is a promising solution to this problem.Considering their atomic radii, relative atomic masses, and electron arrangements, perovskites based on Sn, Bi, Sb, and other elements instead of Pb have been widely synthesized.Here, we summarized the growth methods, photoelectric properties, and device applications of these lead-free perovskites. First, we introduced several common growth methods for lead-free perovskites, including solution methods,solid-state reaction, and chemical vapor deposition methods.Second, we discussed the photoelectric properties and methods for optimizing these properties of lead-free perovskites with different structure dimensions. Finally, the applications of lead-free perovskites in solar cells, light-emitting diodes,and X-ray detectors were examined. This review also provides suggestions for future research on lead-free perovskites. 展开更多
关键词 lead-free perovskites growth methods bandgap PHOTOLUMINESCENCE solar cells
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Tunnel magnetoresistance with atomically thin two- dimensional hexagonal boron nitride barriers 被引量:2
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作者 Andre Dankert M. Venkata Kamalakar +2 位作者 Abdul Wajid R. S. Patel Saroj P. Dash 《Nano Research》 SCIE EI CAS CSCD 2015年第4期1357-1364,共8页
The two-dimensional atomically thin insulator hexagonal boron nitride (h-BN) constitutes a new paradigm in tunnel based devices. A large band gap, along with its atomically flat nature without dangling bonds or inte... The two-dimensional atomically thin insulator hexagonal boron nitride (h-BN) constitutes a new paradigm in tunnel based devices. A large band gap, along with its atomically flat nature without dangling bonds or interface trap states, makes it an ideal candidate for tunnel spin transport in spintronic devices. Here, we demonstrate the tunneling of spin-polarized electrons through large area monolayer h-BN prepared by chemical vapor deposition in magnetic tunnel junctions. In ferromagnet/h-BN/ferromagnet heterostructures fabricated on a chip scale, we show tunnel magnetoresistance at room temperature. Measurements at different bias voltages and on multiple devices with different ferromagnetic electrodes establish the spin polarized tunneling using h-BN barriers. These results open the way for integration of 2D monolayer insulating barriers in active spintronic devices and circuits operating at ambient temperature, and for further exploration of their properties and prospects. 展开更多
关键词 hexagonal boron nitride 2D layered materials CVD SPINTRONICS magnetic tunnel junction tunnel magnetoresistance tunnel barrier
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Atomic layer reversal on CeO_2 (100) surface 被引量:1
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作者 黄静露 余运波 +1 位作者 朱静 于荣 《Science China Materials》 SCIE EI CSCD 2017年第9期903-908,共6页
The structure and properties of CeO2 surfaces have been intensively studied due to their importance in a lot of surface-related applications. Since most of surface techniques probe the structure information inside the... The structure and properties of CeO2 surfaces have been intensively studied due to their importance in a lot of surface-related applications. Since most of surface techniques probe the structure information inside the outermost surface plane, the subsurface structure information has been elusive in many studies. Using the profile imaging with aberration-corrected transmission electron microscopy, the structure information in both the outermost layer and the sublayers of the CeO2(100) surface has been obtained. In addition to the normal structures that have been reported before, where the surface is Ce-or O-terminated, a metastable surface has been discovered. In the new structure, there is an atomic layer reversal between the outermost layer and the sublayer, giving a structure with O as the outermost layer for the stoichiometry of normal Ce-terminated surface. The charge redistribution for the polarity compensation has also been changed relative to the normal surface. 展开更多
关键词 surface structure CERIA atomic layer reversal aberration-corrected TEM first-principles calculations
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